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Recently, some new series of heteroleptic ruthenium-based dyes, the so-calledRD dyes, were designed and synthesized showing better performances compared tothe well-known homoleptic N719. In this work, using the density-functionaltheory and its time-dependent extension, we have investigated the electronicstructure and absorption spectra of these newly synthesized dyes, and comparedthe results to those of N3 dye to describe the variations of the properties dueto the molecular engineering of ancillary ligand. We have shown that thecalculation results of the absorption spectra for these dyes using the PBE0 forthe exchange-correlation functional are in a better agreement with theexperiment than using B3LYP or range-separated CAM-B3LYP. We have also deriveda formula based on the DFT and used it to visually describe the level shifts ina solvent. The higher $J_{sc}$ observed in these new dyes is explained by thefact that here, in contrast to N3, the excitation charge was effectivelytransferred to the anchoring ligand. Furthermore, we have shown that thedifference dipole moment vectors of the ground and excited states can be usedto determine the charge-transfer direction in an excitation process. Finally,the different electron lifetimes observed in these dyes is explained byinvestigating the adsorption geometries and the relative orientations of iodinemolecules in different ``dye$\cdots$I$_2$'' complexes.

Theoretical description of the efficiency enhancement in DSSC sensitized by newly synthesized heteroleptic Ru complexes